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	Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods
	Steinmann, Stephan N.（ Ecole Polytech Fed Lausanne, Inst Sci & Ingenierie Chim） ; Corminboeuf, Clemence（ Ecole Polytech Fed Lausanne, Inst Sci & Ingenierie Chim） ; Wu, Wei ; Wu W(吴玮) ; Mo, Yirong（ Western Michigan Univ, Dept Chem）
	2011-05-10
英文摘要	As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interactions in terms of several physically intuitive energy components. Yet, it is unclear how the dispersion interaction affects such a kind of energy decomposition analysis (EDA) as standard density functional approximations neglect the long-range dispersion attractive interactions. Three electron densities corresponding to the initial electron-localized state, optimal electron-localized state, and final electron-delocalized state are involved in the BLW-ED approach; a density-dependent dispersion correction, such as the recently proposed dDXDM approach, can thus uniquely probe the impact of the long-range dispersion effect on EDA results computed at the DFT level. In this paper, we incorporate the dDXDM dispersion corrections into the BLW-ED approach and investigate a range of representative systems such as hydrogen-bonding systems, acid base pairs, and van der Waals complexes. Results show that both the polarization and charge-transfer energies are little affected by the inclusion of the long-range dispersion effect, which thus can be regarded as an independent energy component in EDA.; Sandoz family foundation; Swiss NSF[200021_121577/1]; EPFL; Natural Science Foundation of China; Keck Foundation; Western Michigan University
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1021/jp202560d]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Steinmann, Stephan N.,Corminboeuf, Clemence,Wu, Wei,et al. Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods[J],2011.
APA	Steinmann, Stephan N.,Corminboeuf, Clemence,Wu, Wei,吴玮,&Mo, Yirong.(2011).Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods..
MLA	Steinmann, Stephan N.,et al."Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods".(2011).

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